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LiBi2Pd

Alexandria ALEX

Alex-ID: agm005276079 · Space group: I4/mmm (#139)

Basic Information

Formula
LiBi2Pd
Alex-ID
agm005276079
Elements
3
Sites
4
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
108.43
ų
Cell a
7.3540
Å
Cell b
7.3540
Å
Cell c
7.3540
Å
α angle
45.20
°
β angle
148.51
°
γ angle
148.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBi2Pd
Li
1.00 · 25.0%
Bi
2.00 · 50.0%
Pd
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2999
eV/atom
Formation energy
-0.0739
eV/atom
Corrected total energy
-15.1641
eV
Raw total energy
-15.1641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_254_spg12

Decomposition

Li2Bi Li2BiPd Bi2Pd

Computed at

2022-12-14 03:54:53.049920

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005276079).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005276079
data_agm005276079
_cell_length_a     7.35398
_cell_length_b     7.35398
_cell_length_c     7.35398
_cell_angle_alpha  45.19584
_cell_angle_beta   148.51435
_cell_angle_gamma  148.42055
_cell_volume       108.43209
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.30416 0.30416 1.00000
  Bi2 Bi 1.00000 0.69584 0.69584 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
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